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	hartrees
Energy at 0K	-287.646663
Energy at 298.15K	-287.654686
HF Energy	-287.646663
Nuclear repulsion energy	271.254299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3540	3416	8.55
2	A'	3198	3086	18.35
3	A'	3173	3062	4.18
4	A'	3155	3044	20.09
5	A'	1664	1605	100.33
6	A'	1643	1586	26.95
7	A'	1531	1478	52.85
8	A'	1305	1259	49.77
9	A'	1198	1156	7.80
10	A'	1047	1011	1.89
11	A'	1002	967	0.46
12	A'	973	939	0.27
13	A'	882	851	9.35
14	A'	827	798	2.85
15	A'	768	741	64.29
16	A'	707	682	10.78
17	A'	630	608	283.61
18	A'	524	506	1.53
19	A'	505	487	45.51
20	A'	222	214	4.59
21	A"	3640	3513	8.37
22	A"	3179	3067	46.71
23	A"	3156	3045	5.29
24	A"	1624	1567	3.91
25	A"	1498	1446	2.27
26	A"	1364	1316	7.25
27	A"	1357	1309	0.47
28	A"	1175	1133	1.12
29	A"	1137	1097	2.69
30	A"	1065	1028	2.64
31	A"	946	913	0.00
32	A"	835	806	0.09
33	A"	620	598	0.24
34	A"	412	397	0.24
35	A"	371	358	0.01
36	A"	301	290	18.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.938	0.000
C2	0.002	0.221	1.207
C3	0.002	-1.170	1.201
C4	0.002	-1.879	0.000
C5	0.002	-1.170	-1.201
C6	0.002	0.221	-1.207
N7	0.073	2.334	0.000
H8	0.006	0.763	2.149
H9	-0.000	-1.703	2.147
H10	-0.001	-2.964	0.000
H11	-0.000	-1.703	-2.147
H12	0.006	0.763	-2.149
H13	-0.300	2.769	-0.833
H14	-0.300	2.769	0.833

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4033	2.4258	2.8170	2.4258	1.4033	1.3982	2.1560	3.4034	3.9015	3.4034	2.1560	2.0347	2.0347
C2	1.4033		1.3914	2.4226	2.7809	2.4135	2.4341	1.0870	2.1418	3.4062	3.8668	3.3992	3.2777	2.5927
C3	2.4258	1.3914		1.3948	2.4020	2.7809	3.7049	2.1532	1.0860	2.1588	3.3904	3.8678	4.4436	3.9678
C4	2.8170	2.4226	1.3948		1.3948	2.4226	4.2140	3.4061	2.1545	1.0846	2.1545	3.4061	4.7322	4.7322
C5	2.4258	2.7809	2.4020	1.3948		1.3914	3.7049	3.8678	3.3904	2.1588	1.0860	2.1532	3.9678	4.4436
C6	1.4033	2.4135	2.7809	2.4226	1.3914		2.4341	3.3992	3.8668	3.4062	2.1418	1.0870	2.5927	3.2777
N7	1.3982	2.4341	3.7049	4.2140	3.7049	2.4341		2.6627	4.5731	5.2985	4.5731	2.6627	1.0111	1.0111
H8	2.1560	1.0870	2.1532	3.4061	3.8678	3.3992	2.6627		2.4663	4.3024	4.9538	4.2979	3.6068	2.4183
H9	3.4034	2.1418	1.0860	2.1545	3.3904	3.8668	4.5731	2.4663		2.4901	4.2945	4.9538	5.3825	4.6708
H10	3.9015	3.4062	2.1588	1.0846	2.1588	3.4062	5.2985	4.3024	2.4901		2.4901	4.3024	5.8010	5.8010
H11	3.4034	3.8668	3.3904	2.1545	1.0860	2.1418	4.5731	4.9538	4.2945	2.4901		2.4663	4.6708	5.3825
H12	2.1560	3.3992	3.8678	3.4061	2.1532	1.0870	2.6627	4.2979	4.9538	4.3024	2.4663		2.4183	3.6068
H13	2.0347	3.2777	4.4436	4.7322	3.9678	2.5927	1.0111	3.6068	5.3825	5.8010	4.6708	2.4183		1.6661
H14	2.0347	2.5927	3.9678	4.7322	4.4436	3.2777	1.0111	2.4183	4.6708	5.8010	5.3825	3.6068	1.6661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.456	C1	C2	H8	119.401
C1	C6	C5	120.456	C1	C6	H12	119.401
C1	N7	H13	114.283	C1	N7	H14	114.283
C2	C1	C6	118.617	C2	C1	N7	120.650
C2	C3	C4	120.801	C2	C3	H9	119.152
C3	C2	H8	120.142	C3	C4	C5	118.868
C3	C4	H10	120.566	C4	C3	H9	120.046
C4	C5	C6	120.801	C4	C5	H11	120.046
C5	C4	H10	120.566	C5	C6	H12	120.142
C6	C1	N7	120.650	C6	C5	H11	119.152
H13	N7	H14	110.957

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)